1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one

C20H19N5O — CID 3821041

IUPAC1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C(=CN1CCCC1)c1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N5O/c26-19(16-9-3-1-4-10-16)18(15-24-13-7-8-14-24)20-21-22-23-25(20)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2
InChIKeyJNGGZHBKOUQKJZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.98
Rot. Bonds5

About 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one

1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 3821041) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID3821041
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C(=CN1CCCC1)c1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N5O/c26-19(16-9-3-1-4-10-16)18(15-24-13-7-8-14-24)20-21-22-23-25(20)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2
InChIKeyJNGGZHBKOUQKJZ-UHFFFAOYSA-N
XLogP2.98
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one (CID 3821041) is 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one is O=C(C(=CN1CCCC1)c1nnnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is JNGGZHBKOUQKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c26-19(16-9-3-1-4-10-16)18(15-24-13-7-8-14-24)20-21-22-23-25(20)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2.
What are the key properties of 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 345.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 3821041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).